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PUBCHEM-ZINC04530873

 MMsINC code: MMs03129688
Type: Neutral
Formula: C21H22N4O5
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(N=[N+]=[N-])C(NC(=O)c2ccccc2)C1OC
InChI:   InChI=1/C21H22N4O5/c1-27-21-17(23-19(26)13-8-4-2-5-9-13)16(24-25-22)18-15(29-21)12-28-20(30-18)14-10-6-3-7-11-14/h2-11,15-18,20-21H,12H2,1H3,(H,23,26)/t15-,16-,17-,18-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.43 g/mol  logS: -4.09473  SlogP: 3.0449  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0647342  Sterimol/B1: 2.08259  Sterimol/B2: 2.55532  Sterimol/B3: 5.64174
  Sterimol/B4: 7.96441  Sterimol/L: 19.3271 
 
 Surface and Volume Properties
  Accessible surface: 660.055  Positive charged surface: 397.509  Negative charged surface: 262.546  Volume: 373.625
  Hydrophobic surface: 546.709  Hydrophilic surface: 113.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.